methyl (4R)-4-formylhexanoate

C8H14O3 — CID 12728710

IUPACmethyl (4R)-4-formylhexanoate
SMILESCC[C@@H](C=O)CCC(=O)OC
InChIInChI=1S/C8H14O3/c1-3-7(6-9)4-5-8(10)11-2/h6-7H,3-5H2,1-2H3/t7-/m1/s1
InChIKeyDHDSIIHECXDOOG-SSDOTTSWSA-N
MW158.20 g/mol
LogP1.16
Rot. Bonds5

About methyl (4R)-4-formylhexanoate

methyl (4R)-4-formylhexanoate (PubChem CID 12728710) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl (4R)-4-formylhexanoate.

Molecular Properties

Compound Namemethyl (4R)-4-formylhexanoate
PubChem CID12728710
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl (4R)-4-formylhexanoate
SMILESCC[C@@H](C=O)CCC(=O)OC
InChIInChI=1S/C8H14O3/c1-3-7(6-9)4-5-8(10)11-2/h6-7H,3-5H2,1-2H3/t7-/m1/s1
InChIKeyDHDSIIHECXDOOG-SSDOTTSWSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl (4R)-4-formylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-formylhexanoate
CID 11019327
methyl 4-methyl-6-oxohexanoate
CID 24976623
methyl (4S)-4-aminohexanoate
CID 130019319
methyl (4R)-4-ethyl-6-hydroxyhexanoate
CID 118890197
dimethyl 4-methylheptanedioate
CID 521222
methyl 5-amino-6-oxohexanoate
CID 78438770
methyl 6-methyl-7-oxoheptanoate
CID 19897350
methyl 4-cyanohexanoate
CID 13096120
dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
methyl 4-(trimethylsilylmethyl)hexanoate
CID 14712721
methyl 4,5-dibutylnonanoate
CID 166001971
methyl 5,5,5-trifluoro-4-methylpentanoate
CID 154460395

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-formylhexanoate?
The IUPAC name of methyl (4R)-4-formylhexanoate (CID 12728710) is methyl (4R)-4-formylhexanoate.
What is the SMILES notation for methyl (4R)-4-formylhexanoate?
The canonical SMILES for methyl (4R)-4-formylhexanoate is CC[C@@H](C=O)CCC(=O)OC.
What is the InChIKey of methyl (4R)-4-formylhexanoate?
The InChIKey is DHDSIIHECXDOOG-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-7(6-9)4-5-8(10)11-2/h6-7H,3-5H2,1-2H3/t7-/m1/s1.
What are the key properties of methyl (4R)-4-formylhexanoate?
methyl (4R)-4-formylhexanoate has a molecular weight of 158.20 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-formylhexanoate is sourced from PubChem (CID 12728710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).